Gaussian 09 GINC-KIMIK2077 CBGUSER 000029665 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.02309999999989 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,4,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:24BrN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9;s1s10s11;s2s3s4;s3s5s6;s8;s9;s10;s11;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21887.inp" -scrdir="/scratch/" chk=000029665.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 7 13 13 14 13 19 20 14 21 22 14 23 24 8 9 10 15 11 16 12 17 12 18 1.8899 1.4048 1.3043 1.3807 1.3085 1.3793 1.0144 1.0138 1.3744 1.0142 1.014 1.3774 1.0142 1.0143 1.3918 1.3919 1.3949 1.0867 1.395 1.0867 1.3949 1.087 1.395 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 13 13 13 19 14 14 21 14 14 23 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 3 3 3 5 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 19 20 20 21 22 22 23 24 24 8 9 9 10 15 15 11 16 16 12 17 17 12 18 18 10 11 11 3 4 4 5 6 6 118.858 117.5844 120.7097 122.3156 116.9746 121.1027 121.5147 117.3825 121.9371 121.1286 116.9342 119.7853 119.7817 120.4331 119.7812 120.6917 119.5271 119.7888 120.6792 119.5321 120.0061 119.0694 120.9245 119.9904 119.0753 120.9343 119.9926 120.0069 120.0005 114.587 127.1053 118.2993 120.7422 127.0751 112.1826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 13 13 7 7 14 14 13 13 19 19 20 20 21 21 22 22 23 23 24 24 2 2 9 9 2 2 8 8 7 7 15 15 7 7 16 16 8 8 17 17 9 9 18 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 13 14 14 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 3 4 2 4 5 6 2 3 2 3 3 6 3 6 3 5 3 5 10 15 10 15 11 16 11 16 12 17 12 17 12 18 12 18 1 11 1 11 1 10 1 10 90.0016 -89.9734 -179.9869 -1.0644 -89.9913 90.9847 -179.8401 0.2824 -179.4716 -0.5843 0.6252 179.5124 0.0748 179.9692 179.9807 -0.1248 0.0145 -179.8718 179.9269 0.0406 -179.9656 0.042 0.0092 -179.9832 179.9716 -0.0363 -0.0032 179.9889 -0.012 179.9924 179.9804 -0.0151 0.0001 -179.9971 -179.9921 0.0107 -179.993 0.0089 0.0025 -179.9956 179.999 -0.003 -0.0039 179.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 113 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5356 NPrTT= 27105 LenC2= 4967 LenP2D= 16883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 7.26D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.01229 0.01470 0.01897 0.01990 0.02017 0.02088 0.02154 0.02155 0.02156 0.02157 0.02165 0.02169 0.02184 0.02231 0.02251 0.02319 0.02681 0.03900 0.05022 0.13133 0.13977 0.14836 0.15832 0.15947 0.15997 0.16007 0.16029 0.16036 0.16081 0.16545 0.18393 0.21939 0.22026 0.22815 0.23833 0.24577 0.25005 0.25058 0.25620 0.26906 0.32735 0.35056 0.35166 0.35192 0.35283 0.36060 0.41504 0.42321 0.45033 0.45113 0.45295 0.45320 0.45413 0.45704 0.46084 0.46342 0.47096 0.47139 0.48033 0.48502 0.50391 0.51005 0.58789 0.68179 1.25804 RFO step: Lambda=-1.83364704D-06. 1 2 3 0.00193721 0.00000300 0.00000000 0.00000307 0.00000235 0.00000235 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.72288 2.66884 2.54305 2.62512 2.54560 2.62360 1.92164 1.92159 2.61403 1.92108 1.91887 2.58611 2.00445 1.92328 2.70205 2.69405 2.66821 2.07050 2.66504 2.06883 2.66356 2.06795 2.66577 2.06758 2.16668 2.11195 2.04622 2.11817 2.10738 2.04038 2.14256 2.09995 1.94880 2.14877 2.18553 2.15787 2.06603 2.05625 2.11425 2.08878 2.07924 2.11976 2.06724 2.09619 2.08289 2.09735 2.10288 2.08009 2.09934 2.10376 2.08468 2.08547 2.11301 2.15787 2.16500 1.95978 2.02866 2.16800 2.08651 0.80022 -2.42704 -3.02081 0.15869 0.01822 3.12587 3.12966 -0.01732 3.05766 -0.04983 0.07671 -3.03077 -0.00422 -3.14069 -3.11975 0.02696 0.00048 3.13651 -3.12838 0.00766 3.06713 -0.02827 0.01075 -3.08464 -3.07558 0.06863 -0.01461 3.12960 0.00213 -3.12815 3.09777 -0.03251 0.00548 -3.13488 -3.13877 0.00406 3.13767 -0.01178 -0.01527 3.11846 -3.14141 0.00804 -0.00107 -3.13480 -0.00005 -0.00013 0.00027 0.00006 0.00007 -0.00032 -0.00011 -0.00004 -0.00020 0.00000 0.00002 -0.00003 0.00042 0.00005 0.00009 0.00018 -0.00003 0.00005 -0.00013 0.00005 -0.00002 0.00005 0.00010 0.00004 -0.00003 -0.00010 0.00005 -0.00010 0.00005 -0.00010 0.00007 0.00003 -0.00023 0.00011 0.00012 0.00003 0.00006 -0.00009 0.00004 0.00002 -0.00006 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00016 0.00026 -0.00009 0.00011 -0.00015 0.00004 0.00002 -0.00001 0.00017 -0.00002 -0.00016 0.00001 -0.00007 -0.00007 0.00007 -0.00009 0.00003 -0.00013 0.00000 -0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00056 -0.00006 0.00010 0.00016 0.00044 -0.00066 -0.00021 -0.00007 -0.00033 -0.00003 0.00002 -0.00004 0.00087 0.00008 -0.00022 0.00027 0.00012 0.00000 -0.00011 0.00003 0.00001 0.00013 0.00014 0.00011 -0.00067 -0.00005 0.00074 0.00011 -0.00007 0.00020 0.00013 -0.00033 -0.00045 0.00007 0.00039 -0.00021 0.00031 0.00000 -0.00008 0.00029 -0.00022 0.00001 0.00016 -0.00018 0.00020 -0.00018 -0.00001 0.00007 -0.00006 0.00000 0.00013 0.00006 -0.00020 0.00031 -0.00028 0.00001 0.00007 -0.00025 0.00018 0.00445 0.00591 0.00086 -0.00143 -0.00197 0.00007 0.00048 0.00099 0.00275 0.00068 -0.00273 -0.00480 -0.00018 -0.00067 -0.00033 -0.00082 -0.00008 0.00045 -0.00055 -0.00002 0.00138 0.00162 -0.00008 0.00016 -0.00115 -0.00071 0.00022 0.00067 -0.00013 -0.00021 -0.00036 -0.00044 -0.00015 0.00006 -0.00061 -0.00040 0.00007 0.00021 0.00015 0.00029 0.00007 -0.00007 -0.00014 -0.00028 0.00000 -0.00043 0.00038 0.00000 0.00019 -0.00041 -0.00012 -0.00007 -0.00024 0.00002 0.00001 -0.00011 0.00095 0.00003 0.00018 0.00036 -0.00004 0.00012 -0.00028 0.00009 -0.00016 0.00003 0.00019 0.00002 0.00073 -0.00007 -0.00001 -0.00046 0.00041 -0.00053 0.00034 0.00025 -0.00115 0.00039 0.00079 0.00035 -0.00004 -0.00045 0.00026 0.00012 -0.00039 0.00025 -0.00023 -0.00002 -0.00002 -0.00008 0.00010 -0.00003 0.00009 -0.00006 0.00009 -0.00007 -0.00002 -0.00056 0.00082 -0.00028 0.00003 -0.00029 0.00026 -0.00427 -0.00630 0.00204 0.00249 -0.00009 -0.00047 -0.00097 -0.00093 -0.00117 -0.00076 -0.00086 -0.00044 0.00019 0.00016 -0.00257 -0.00260 0.00056 0.00060 -0.00186 -0.00182 -0.00103 -0.00058 0.00098 0.00142 0.00096 0.00100 -0.00091 -0.00088 -0.00034 -0.00017 -0.00077 -0.00060 0.00020 0.00014 0.00017 0.00011 -0.00016 -0.00041 -0.00033 -0.00058 0.00023 0.00047 0.00029 0.00053 -0.00056 -0.00049 0.00047 0.00015 0.00063 -0.00108 -0.00033 -0.00014 -0.00058 -0.00001 0.00003 -0.00015 0.00182 0.00011 -0.00004 0.00063 0.00007 0.00012 -0.00039 0.00013 -0.00015 0.00016 0.00033 0.00013 0.00006 -0.00013 0.00073 -0.00035 0.00034 -0.00033 0.00047 -0.00008 -0.00160 0.00046 0.00117 0.00014 0.00027 -0.00045 0.00018 0.00041 -0.00061 0.00026 -0.00007 -0.00019 0.00017 -0.00026 0.00008 0.00004 0.00002 -0.00006 0.00022 -0.00001 -0.00021 -0.00024 0.00055 -0.00026 0.00010 -0.00054 0.00044 0.00019 -0.00038 0.00290 0.00106 -0.00206 -0.00040 -0.00049 0.00006 0.00158 -0.00008 -0.00359 -0.00524 0.00001 -0.00052 -0.00289 -0.00341 0.00048 0.00105 -0.00241 -0.00184 0.00036 0.00105 0.00090 0.00158 -0.00018 0.00030 -0.00069 -0.00021 -0.00047 -0.00038 -0.00112 -0.00103 0.00005 0.00020 -0.00043 -0.00028 -0.00009 -0.00020 -0.00018 -0.00029 0.00030 0.00041 0.00015 0.00026 3.72232 2.66835 2.54352 2.62527 2.54623 2.62252 1.92130 1.92144 2.61345 1.92107 1.91890 2.58596 2.00627 1.92339 2.70201 2.69468 2.66828 2.07063 2.66465 2.06896 2.66341 2.06812 2.66610 2.06771 2.16674 2.11182 2.04695 2.11782 2.10773 2.04005 2.14303 2.09987 1.94721 2.14923 2.18671 2.15801 2.06630 2.05580 2.11443 2.08919 2.07863 2.12002 2.06717 2.09599 2.08307 2.09710 2.10297 2.08012 2.09936 2.10370 2.08490 2.08547 2.11279 2.15763 2.16555 1.95952 2.02877 2.16746 2.08695 0.80040 -2.42742 -3.01792 0.15975 0.01616 3.12547 3.12917 -0.01726 3.05923 -0.04990 0.07312 -3.03601 -0.00421 -3.14121 -3.12264 0.02355 0.00096 3.13756 -3.13079 0.00581 3.06749 -0.02722 0.01165 -3.08307 -3.07575 0.06893 -0.01530 3.12938 0.00166 -3.12853 3.09665 -0.03354 0.00553 -3.13467 -3.13920 0.00378 3.13758 -0.01198 -0.01545 3.11817 -3.14112 0.00844 -0.00092 -3.13454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000093 0.008048 0.001938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.378951e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 7 13 13 14 13 19 20 14 21 22 14 23 24 8 9 10 15 11 16 12 17 12 18 1.9701 1.4123 1.3457 1.3892 1.3471 1.3883 1.0169 1.0169 1.3833 1.0166 1.0154 1.3685 1.0607 1.0178 1.4299 1.4256 1.412 1.0957 1.4103 1.0948 1.4095 1.0943 1.4107 1.0941 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 13 13 13 19 14 14 21 14 14 23 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 3 3 3 5 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 19 20 20 21 22 22 23 24 24 8 9 9 10 15 15 11 16 16 12 17 17 12 18 18 10 11 11 3 4 4 5 6 6 124.1418 121.0055 117.2396 121.3624 120.7442 116.905 122.7597 120.3184 111.6582 123.1155 125.2219 123.6366 118.3745 117.8147 121.1378 119.6782 119.1319 121.453 118.4441 120.1027 119.341 120.1695 120.4863 119.1801 120.2831 120.5367 119.4433 119.4888 121.0664 123.6367 124.0456 112.2871 116.2339 124.2173 119.5482 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 13 13 7 7 14 14 13 13 19 19 20 20 21 21 22 22 23 23 24 24 2 2 9 9 2 2 8 8 7 7 15 15 7 7 16 16 8 8 17 17 9 9 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 13 14 14 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 3 4 2 4 5 6 2 3 2 3 3 6 3 6 3 5 3 5 10 15 10 15 11 16 11 16 12 17 12 17 12 18 12 18 1 11 1 11 1 10 1 45.8491 -139.059 -173.0799 9.0921 1.044 179.099 179.3165 -0.9922 175.1909 -2.8549 4.3954 -173.6504 -0.2417 -179.9482 -178.7487 1.5447 0.0273 179.7089 -179.243 0.4387 175.7334 -1.6197 0.6159 -176.7371 -176.2175 3.9321 -0.837 179.3126 0.1218 -179.2299 177.489 -1.8627 0.3138 -179.6151 -179.8382 0.2328 179.7754 -0.6748 -0.875 178.6748 -179.9898 0.4606 -0.061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.02309999999989 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,4,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:24BrN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9;s1s10s11;s2s3s4;s3s5s6;s8;s9;s10;s11;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.078498 0.000000 8.151179 2.259661 0.000000 6.598288 2.402900 2.369482 0.000000 10.172917 4.261827 2.332350 4.375812 0.000000 8.513177 3.307263 2.404682 3.402536 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2.868540 4.004921 3.434281 5.209263 4.783458 5.515801 2.382526 2.017278 4.204109 3.174647 6.110365 5.461624 4.407772 4.270425 4.067552 3.663400 0.000000 9.148330 3.520360 3.325616 5.223551 2.630242 1.017754 4.707855 5.796136 5.149263 6.995114 6.467845 7.272672 3.850648 2.104878 5.885827 4.693585 7.863994 7.023088 5.651509 5.910140 3.634967 2.474230 1.845581 0.000000 2.0371453 0.1556010 0.1482482 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5356 NPrTT= 27105 LenC2= 4952 LenP2D= 16774. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 8.06D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -596.922906245698 -596.943653980424 -0.020747734725 -597.132259202912 -0.188605222488 -596.193229396059 0.939029806852 -597.101027208960 -0.907797812900 -597.214127537842 -0.113100328882 -597.215495047761 -0.001367509919 -597.215535099837 -0.000040052076 -597.215584085296 -0.000048985458 -597.215588317262 -0.000004231967 -597.215588506482 -0.000000189220 -597.215588556744 -0.000000050261 -597.215588559539 -0.000000002796 -597.215588559827 -0.000000000288 -597.215588559879 -0.000000000053 -597.215588559889 -0.000000000009 -597.215588560 16 5.862876230864e+02 -3.004226804225e+03 1.012149996629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264337. IVT= 98293 IEndB= 98293 NGot= 402653184 MDV= 317514531 LenX= 317514531 LenY= 317488169 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.42883898e+00 -1.16074121e+00 1.30152124e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028414825 -0.004262866 0.005131425 -0.016011964 -0.006212890 -0.006010406 0.027236949 0.006443527 0.015588231 -0.000064898 -0.001400052 0.015624828 0.019563294 0.004185122 -0.004687199 -0.007921220 -0.017716001 0.006659095 0.025202068 0.005972928 -0.003765277 -0.011864183 0.013325192 -0.000182239 -0.006908743 -0.014728661 0.002839216 -0.006803463 0.012301218 -0.001185224 -0.002895776 -0.013999918 0.001393496 0.010911940 0.001314057 -0.001865740 -0.001901825 0.004152470 -0.018170865 0.008195347 0.004760329 -0.002453502 0.003792897 0.003619466 -0.001484369 0.004504450 -0.003509157 -0.001330980 -0.004838592 0.003167689 0.000358319 -0.003785567 -0.004526707 0.001093122 0.003943291 0.002255745 -0.001247345 -0.005556415 0.000746646 -0.003116450 -0.004637984 0.003147930 0.000087920 0.000747390 -0.000790408 -0.000833379 -0.002700117 0.003441611 -0.001799743 0.000207946 -0.001687273 -0.000642935 0.028414825 0.008980831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.256594449015 -597.256663599917 -0.000069150902 -597.256656175334 0.000007424583 -597.256665315749 -0.000009140415 -597.256665626367 -0.000000310618 -597.256665645566 -0.000000019199 -597.256665649426 -0.000000003859 -597.256665649513 -0.000000000087 -597.256665649522 -0.000000000009 -597.256665649522 0.000000000000 -597.256665650 10 5.855580222165e+02 -2.981743490644e+03 1.001404158715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264337. IVT= 98293 IEndB= 98293 NGot= 402653184 MDV= 317514531 LenX= 317514531 LenY= 317488169 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.023671 -14.005834 -14.004971 -13.972493 -13.970048 -10.018656 -9.998928 -9.948716 -9.939779 -9.912571 -9.911422 -9.904830 -9.902240 -0.916348 -0.874062 -0.808236 -0.804069 -0.781006 -0.774757 -0.728485 -0.678831 -0.654845 -0.599823 -0.556342 -0.542448 -0.533960 -0.512935 -0.491684 -0.479605 -0.468961 -0.429470 -0.422703 -0.416114 -0.404438 -0.391208 -0.381129 -0.376145 -0.342454 -0.326465 -0.320533 -0.310096 -0.281044 -0.244472 -0.236753 -0.230925 -0.228717 -0.216545 -0.208689 -0.199390 -0.172216 -0.046273 -0.040066 -0.036512 -0.011092 0.042387 0.050207 0.055748 0.061466 0.063735 0.080140 0.086846 0.098311 0.110327 0.110504 0.128800 0.145525 0.156287 0.164639 0.171858 0.178979 0.186905 0.200100 0.217784 0.232132 0.245790 0.262658 0.277091 0.289242 0.293134 0.302519 0.306018 0.315128 0.331738 0.337674 0.351738 0.354336 0.358447 0.363900 0.371720 0.386719 0.398407 0.399697 0.408117 0.410443 0.421026 0.424748 0.426528 0.436696 0.441588 0.454611 0.461048 0.468357 0.475426 0.480867 0.494986 0.509021 0.526419 0.532781 0.550338 0.565508 0.583694 0.617959 0.628648 0.646985 0.668974 0.674566 0.695117 0.714473 0.736781 0.745100 0.753815 0.789942 0.814176 0.854787 0.872371 0.900853 0.917499 0.925945 0.941836 0.950439 0.955388 0.988514 1.013584 1.048640 1.063841 1.123051 1.156917 1.168593 1.184117 1.200870 1.303556 1.336992 1.368928 1.413455 1.444297 1.461503 1.504002 7.412151 22.292308 22.389843 22.451170 22.526273 22.570866 22.628153 22.689050 22.771748 31.427624 31.474597 31.489581 31.551291 31.588734 22.046323 22.046054 22.045398 22.045880 22.046173 15.961021 15.960195 15.957527 15.956978 15.955184 15.955240 15.954792 15.954783 1.851868 1.895588 1.956751 1.809729 2.035071 1.466422 1.020713 1.610365 1.644458 1.769276 1.477476 1.633348 1.476728 1.444502 1.399626 1.462212 1.437706 1.562421 1.466500 1.368608 1.527475 1.331636 1.243741 1.200023 1.055940 1.271087 1.268036 1.343328 1.098315 0.759726 1.193135 1.666808 1.173879 1.856891 1.780019 1.753922 1.580135 1.661213 1.389145 1.408859 1.849805 1.295966 0.308310 1.026022 0.780025 1.066877 1.310048 1.502102 1.289978 1.317646 1.597673 1.303847 1.259342 1.377282 1.571364 1.629030 1.362745 1.617455 1.642412 1.079380 1.528789 1.773113 1.297949 1.387743 1.414041 1.084915 1.278489 1.353451 1.203300 1.294255 1.458435 1.487736 1.756053 1.699309 2.227941 1.811732 1.648627 1.866347 1.751607 2.195797 1.593896 1.808211 2.183177 1.704244 2.079438 2.260379 2.585724 1.784915 1.828879 1.565310 1.694498 2.593961 2.999137 1.882966 2.248028 2.382753 2.666158 2.129930 3.343141 2.475370 1.943706 2.199973 2.317064 2.188044 2.416337 2.242834 2.305316 2.241128 2.543979 2.723449 2.712826 2.694210 3.150898 2.864405 2.802052 2.995298 3.054565 3.015690 2.815554 3.166051 3.090120 2.647878 2.852541 2.594555 2.529088 2.539362 2.636582 3.307965 3.055743 3.501316 3.695875 2.958796 3.717019 4.098504 3.333093 57.403701 57.397281 57.396626 57.404249 57.407867 57.389240 57.396151 57.380925 80.072149 80.073004 80.074871 80.072600 80.069792 5.855580222165D+02 PT2771.400S Wed May 3 03:35:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br N N N N N C C C C C C C C H H H H H H H H H H 0.003739 -0.107870 -0.112491 -0.608804 -0.646487 -0.642729 0.304963 -0.384854 -0.386385 -0.152329 -0.157148 -0.276243 -0.027375 0.255755 0.262980 0.234854 0.246216 0.243899 0.319222 0.337501 0.339598 0.299021 0.351501 0.303466 0.00000 -10.01866 -9.99893 -9.94872 -9.93978 -9.91257 -9.91142 -9.90483 -9.90224 -0.91635 -0.87406 -0.80824 -0.80407 -0.78101 -0.77476 -0.72848 -0.67883 -0.65485 -0.59982 -0.55634 -0.54245 -0.53396 -0.51294 -0.49168 -0.47961 -0.46896 -0.42947 -0.42270 -0.41611 -0.40444 -0.39121 -0.38113 -0.37614 -0.34245 -0.32646 -0.32053 -0.31010 -0.28104 -0.24447 -0.23675 -0.23093 -0.22872 -0.21654 -0.20869 -0.19939 -0.17222 -0.04627 -0.04007 -0.03651 -0.01109 0.04239 0.05021 0.05575 0.06147 0.06374 0.08014 0.08685 0.09831 0.11033 0.11050 0.12880 0.14553 0.15629 0.16464 0.17186 0.17898 0.18690 0.20010 0.21778 0.23213 0.24579 0.26266 0.27709 0.28924 0.29313 0.30252 0.30602 0.31513 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02367 -14.00583 -14.00497 -13.97249 -13.97005 -10.01866 -9.99893 -9.94872 -9.93978 -9.91257 -9.91142 -9.90483 -9.90224 -0.91635 -0.87406 -0.80824 -0.80407 -0.78101 -0.77476 -0.72848 -0.67883 -0.65485 -0.59982 -0.55634 -0.54245 -0.53396 -0.51294 -0.49168 -0.47961 -0.46896 -0.42947 -0.42270 -0.41611 -0.40444 -0.39121 -0.38113 -0.37614 -0.34245 -0.32646 -0.32053 -0.31010 -0.28104 -0.24447 -0.23675 -0.23093 -0.22872 -0.21654 -0.20869 -0.19939 -0.17222 -0.04627 -0.04007 -0.03651 -0.01109 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0.67770 -0.04095 1.01321 -0.10583 -0.06697 -0.28334 0.14187 0.05845 -0.04093 0.09603 0.17200 0.01511 0.08813 0.00243 0.09725 0.10367 -0.07585 -0.06797 -0.10144 -0.00913 -0.01052 0.18518 -0.02159 -0.24570 -0.11545 0.00360 -0.00745 0.00484 0.12978 0.15081 0.04374 -0.02501 0.03306 -0.03190 0.09457 0.10128 0.07144 0.05379 0.32407 0.10153 -0.07117 -0.51147 0.88479 -0.77196 0.54974 -1.33329 0.92310 -0.04709 0.78039 0.84239 -0.06718 -0.41910 -0.93745 -1.46888 0.51656 -0.17665 0.22956 0.03601 -0.15028 0.49328 -0.61464 0.12015 0.56634 -0.10338 -0.46797 0.50182 -0.66557 0.52974 0.16259 0.22785 -0.33571 -0.02059 -0.00859 -0.00044 0.01465 -0.01601 0.00080 -0.00388 -0.00649 -0.00134 -0.02078 -0.02160 -0.00302 -0.00908 -0.01285 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21325 0.78184 0.93824 1.36884 1.35415 0.18595 0.54814 0.56153 0.00835 0.03186 0.02414 1.15945 0.83070 0.84204 0.77112 0.93503 1.05358 1.02121 0.05699 0.29868 0.35795 1.15953 0.83063 0.86539 0.69499 0.94781 1.03436 1.01469 0.06930 0.28450 0.29921 1.15908 0.83134 0.82205 0.72828 0.99841 1.06268 1.09051 0.20213 0.34911 0.39221 1.15905 0.83139 0.82088 0.71920 0.94806 1.07944 1.13129 0.17844 0.34078 0.41696 1.15912 0.83127 0.82674 0.73407 1.04094 1.02035 1.08155 0.27881 0.27932 0.38384 1.17442 0.81410 0.76455 0.36967 0.85055 0.92793 0.78836 -0.06553 -0.11977 0.19270 1.17436 0.81409 0.74922 0.53738 0.90967 0.92058 0.79031 0.06118 0.17649 0.25735 1.17439 0.81406 0.75316 0.54449 0.91045 0.92263 0.77842 0.06977 0.17233 0.24656 1.17440 0.81409 0.75539 0.52159 0.91581 0.92110 0.77487 -0.02043 0.08612 0.22599 1.17440 0.81411 0.75613 0.51496 0.91898 0.92176 0.77179 -0.01932 0.08776 0.22181 1.17451 0.81405 0.74577 0.66614 0.74230 0.93998 0.84460 -0.01306 0.05109 0.26758 1.17447 0.81441 0.78270 0.22442 0.88247 0.82004 0.81550 0.04271 0.11472 0.14324 1.17448 0.81450 0.78663 0.17708 0.85513 0.84201 0.81554 -0.00347 0.14203 0.14993 0.51391 0.21578 0.51330 0.23764 0.51304 0.24241 0.51303 0.24194 0.48811 0.18264 0.49031 0.17015 0.48619 0.17406 0.49419 0.19677 0.44063 0.13053 0.49540 0.21248 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br N N N N N C C C C C C C C H H H H H H H H H H -0.016300 -0.326759 -0.200414 -0.635806 -0.625476 -0.636024 0.303009 -0.390616 -0.386257 -0.168942 -0.162372 -0.232953 0.185325 0.246131 0.270309 0.249051 0.244545 0.245029 0.329241 0.339536 0.339751 0.309037 0.428835 0.292118 0.00000 2.36276750e+00 -1.48977895e-01 -2.39563210e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0056 -0.3787 -0.0609 6.0178 -79.3472 -80.7659 -91.4659 -7.7188 -6.6173 6.2765 4.5125 3.0937 -7.6062 -7.7188 -6.6173 6.2765 376.8964 30.6590 -12.8881 49.3105 -16.1808 -31.9964 58.0134 20.0980 -4.3065 24.3418 -5258.6482 -528.9022 -287.0295 -220.9558 -240.4025 -76.5054 -44.7442 -122.5970 -40.9217 -1022.3939 -1082.8589 -117.5586 45.8792 -55.7306 -30.9359 0 -597.2566656 5.365E-9 1.566E-4 3.3549278,2.3001141,-5.6550419,-5.7387346,-4.9197753,4.6664561 C01 [X(C8H10Br1N5)] 2.3627675 -0.1489779 -0.0239563 @ 0.000046353 -0.000009226 0.000009099 -0.000155695 -0.000189216 -0.000277794 -0.000041547 0.000163152 -0.000141598 0.000346870 -0.000044783 -0.000057105 -0.000176417 -0.000050031 -0.000134548 0.000434664 -0.000125944 -0.000124869 0.000362813 0.000104949 0.000039249 -0.000113244 -0.000040699 0.000005382 -0.000288095 -0.000051233 -0.000054007 0.000029070 -0.000024787 0.000013789 0.000191862 -0.000081517 0.000029538 -0.000068501 0.000113992 -0.000034104 -0.000307402 0.000180238 0.000654504 0.000224103 0.000027204 0.000084585 -0.000006225 0.000051185 -0.000050508 0.000008410 -0.000049691 0.000015071 -0.000010112 0.000047404 -0.000013015 -0.000024412 -0.000030562 -0.000000272 -0.000071072 -0.000063653 -0.000047614 0.000010721 -0.000024819 -0.000108085 -0.000059183 0.000018713 0.000013222 0.000033707 -0.000039568 0.000048183 -0.000395137 0.000133539 0.000177495 0.000028468 -0.000014650 -0.000046599 246.02309999999989 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,4,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:24BrN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9;s1s10s11;s2s3s4;s3s5s6;s8;s9;s10;s11;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000029665 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10BrN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.02309999999989 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,4,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:24BrN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9;s1s10s11;s2s3s4;s3s5s6;s8;s9;s10;s11;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28491.inp" -scrdir="/scratch/" chk=000029665-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000647 0.000161 0.013119 0.004455 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.994506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.5246248633 161 371 161 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.02309999999989 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,4,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:24BrN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9;s1s10s11;s2s3s4;s3s5s6;s8;s9;s10;s11;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.221195 0.000000 8.476284 2.410757 0.000000 7.028926 2.414634 2.306537 0.000000 10.409760 4.207823 2.318501 4.615905 0.000000 8.491209 2.591481 2.400153 4.207100 2.377695 0.000000 4.812058 1.412289 3.720696 2.921477 5.613932 3.872623 0.000000 4.254993 2.505241 4.408891 3.090974 6.446324 4.935751 1.429862 0.000000 4.253536 2.437343 4.797016 4.130470 6.479611 4.480713 1.425628 2.445252 0.000000 2.932193 3.786065 5.808940 4.339962 7.834968 6.196846 2.475087 1.411954 2.825715 0.000000 2.933797 3.741510 6.109076 5.133896 7.862008 5.839891 2.473760 2.829431 1.410279 2.455345 0.000000 1.970063 4.251507 6.519520 5.204212 8.443898 6.566270 2.841999 2.435293 2.432854 1.409495 1.410664 0.000000 7.120399 1.345722 1.389154 1.388348 3.614241 2.832900 2.436980 3.093512 3.608190 4.471108 4.842150 5.174887 0.000000 9.031082 2.828770 1.347073 3.572034 1.383285 1.368512 4.235361 5.121412 5.109607 6.494712 6.485062 7.064816 2.381645 0.000000 5.099706 2.763903 4.117959 2.749694 6.172822 4.987770 2.190062 1.095664 3.442324 2.168028 3.924305 3.423999 2.937397 4.947134 0.000000 5.109961 2.634237 4.803337 4.541663 6.216990 4.145855 2.172032 3.434380 1.094778 3.920457 2.176271 3.428464 3.815646 4.907675 4.344497 0.000000 3.033191 4.677599 6.497877 4.887246 8.555052 7.053504 3.464880 2.178111 3.919922 1.094314 3.446439 2.179277 5.197659 7.259081 2.495521 5.014631 0.000000 3.036257 4.613578 6.967134 6.095559 8.599611 6.494316 3.462901 3.923548 2.177654 3.446497 1.094118 2.180705 5.754513 7.244476 5.018344 2.511104 4.350061 0.000000 7.959115 3.296575 2.411556 1.016885 4.547324 4.662261 3.933262 4.048228 5.124159 5.265507 6.132851 6.177389 2.062511 3.758161 3.569800 5.471162 5.716546 7.079711 0.000000 6.222088 2.683413 3.255718 1.016860 5.573591 4.897707 2.670445 2.587540 3.778414 3.640471 4.566143 4.494067 2.104996 4.449407 2.395143 4.352493 4.150667 5.533764 1.767841 0.000000 10.877972 4.702542 2.457362 4.584591 1.016589 3.277046 6.085545 6.796215 7.054445 8.205250 8.420363 8.913390 3.845751 2.054168 6.408987 6.865857 8.856705 9.207047 4.293300 5.589431 0.000000 11.015849 4.879682 3.262533 5.568995 1.015421 2.629412 6.270740 7.168764 7.023577 8.528853 8.406501 9.064250 4.477661 2.112979 6.947626 6.665620 9.277490 9.079328 5.551237 6.501602 1.762588 0.000000 7.436461 1.707881 2.520747 3.753206 3.279746 1.060711 2.868540 4.004921 3.434281 5.209263 4.783458 5.515801 2.382526 2.017277 4.204110 3.174647 6.110365 5.461624 4.407772 4.270425 4.067553 3.663400 0.000000 9.148330 3.520359 3.325616 5.223551 2.630242 1.017753 4.707855 5.796136 5.149263 6.995114 6.467845 7.272672 3.850647 2.104877 5.885827 4.693585 7.863994 7.023088 5.651508 5.910139 3.634967 2.474230 1.845581 0.000000 C8H10BrN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.02309999999989 AuxInfo=1/0/N:10,11,8,9,12,7,14,13,1,5,6,4,2,3/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:24BrN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s9;s1s10s11;s2s3s4;s3s5s6;s8;s9;s10;s11;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0371451 0.1556010 0.1482482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5356 NPrTT= 27105 LenC2= 4952 LenP2D= 16774. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 8.06D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -597.002050161303 -597.049580509574 -0.047530348271 -597.235549006981 -0.185968497408 -597.233896349380 0.001652657601 -597.253688116415 -0.019791767035 -597.256523059394 -0.002834942979 -597.256689609790 -0.000166550396 -597.256701981438 -0.000012371647 -597.256703052469 -0.000001071031 -597.256703176456 -0.000000123988 -597.256703183367 -0.000000006911 -597.256703184828 -0.000000001461 -597.256703184876 -0.000000000048 -597.256703184895 -0.000000000019 -597.256703185 14 5.855579228318e+02 -2.981743321185e+03 1.001404070305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264601. IVT= 98557 IEndB= 98557 NGot= 402653184 MDV= 317514267 LenX= 317514267 LenY= 317487905 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87173410. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 7.40D-15 1.33D-09 XBig12= 5.88D+02 1.81D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.40D-15 1.33D-09 XBig12= 7.02D+01 1.87D+00. 72 vectors produced by pass 2 Test12= 7.40D-15 1.33D-09 XBig12= 8.64D-01 2.44D-01. 72 vectors produced by pass 3 Test12= 7.40D-15 1.33D-09 XBig12= 1.15D-03 5.81D-03. 59 vectors produced by pass 4 Test12= 7.40D-15 1.33D-09 XBig12= 1.92D-07 1.01D-04. 7 vectors produced by pass 5 Test12= 7.40D-15 1.33D-09 XBig12= 1.45D-11 4.22D-07. 2 vectors produced by pass 6 Test12= 7.40D-15 1.33D-09 XBig12= 1.80D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.270 -3.297 123.080 -3.344 -7.467 71.569 452.058 0.071 253.460 -4.643 -24.710 120.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT973S Wed May 3 03:40:25 2017 -14.02367 -14.00583 -14.00498 -13.97250 -13.97005 -10.01866 -9.99893 -9.94872 -9.93978 -9.91257 -9.91142 -9.90483 -9.90224 -0.91635 -0.87406 -0.80824 -0.80407 -0.78100 -0.77476 -0.72848 -0.67883 -0.65484 -0.59982 -0.55634 -0.54245 -0.53396 -0.51294 -0.49168 -0.47961 -0.46896 -0.42947 -0.42270 -0.41611 -0.40444 -0.39121 -0.38113 -0.37615 -0.34245 -0.32646 -0.32053 -0.31010 -0.28105 -0.24448 -0.23675 -0.23093 -0.22872 -0.21655 -0.20869 -0.19939 -0.17222 -0.04627 -0.04007 -0.03651 -0.01109 0.04238 0.05022 0.05579 0.06148 0.06379 0.08014 0.08685 0.09831 0.11033 0.11050 0.12880 0.14552 0.15628 0.16464 0.17185 0.17898 0.18690 0.20010 0.21780 0.23211 0.24576 0.26262 0.27707 0.28921 0.29308 0.30249 0.30603 0.31508 0.33174 0.33769 0.35177 0.35432 0.35844 0.36391 0.37172 0.38670 0.39841 0.39969 0.40811 0.41044 0.42103 0.42474 0.42652 0.43669 0.44158 0.45459 0.46105 0.46835 0.47543 0.48086 0.49499 0.50903 0.52646 0.53279 0.55035 0.56550 0.58368 0.61795 0.62862 0.64698 0.66899 0.67458 0.69511 0.71447 0.73676 0.74508 0.75380 0.78993 0.81417 0.85479 0.87237 0.90085 0.91749 0.92595 0.94183 0.95043 0.95538 0.98850 1.01359 1.04862 1.06384 1.12306 1.15691 1.16861 1.18412 1.20088 1.30352 1.33696 1.36892 1.41340 1.44429 1.46150 1.50399 7.41211 22.29231 22.38984 22.45117 22.52627 22.57086 22.62815 22.68905 22.77175 31.42762 31.47460 31.48958 31.55129 31.58873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br N N N N N C C C C C C C C H H H H H H H H H H -0.016266 -0.326651 -0.200344 -0.635793 -0.625460 -0.635999 0.302968 -0.390610 -0.386262 -0.168929 -0.162351 -0.233054 0.185112 0.246109 0.270327 0.249075 0.244559 0.245025 0.329241 0.339537 0.339753 0.309033 0.428856 0.292126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br N N N N N C C C C C C C C -0.016266 -0.326651 -0.200344 0.032985 0.023326 0.084983 0.302968 -0.120283 -0.137187 0.075630 0.082673 -0.233054 0.185112 0.246109 0.00000 2.35544133e+00 -2.34279289e-01 -5.19224586e-02 2.79269639e+02 -3.29667175e+00 1.23079833e+02 -3.34389637e+00 -7.46679445e+00 7.15690890e+01 -7.2668 -3.9331 -0.0007 -0.0004 -0.0003 1.7046 37.1977 39.7246 66.2057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1963 39.6870 66.2034 109.0580 123.8984 165.6251 187.3380 225.6698 263.9015 278.2425 320.1223 366.9046 387.1409 408.1728 428.0467 450.2841 465.9732 496.1076 524.3759 528.6251 536.9959 592.8778 621.7208 681.8968 695.0034 709.2742 712.8530 794.4042 821.3397 840.3404 877.2583 945.9076 952.4186 961.1292 985.1166 996.5763 1033.5321 1057.0814 1082.7801 1101.2484 1168.8924 1176.9131 1261.2066 1284.2093 1339.4338 1392.7302 1411.7163 1446.5270 1468.5982 1517.6257 1542.0112 1556.9513 1585.8445 1597.6510 1606.4252 1647.6016 2895.8627 3137.1152 3146.9476 3163.2907 3170.1185 3544.6004 3561.5898 3602.6405 3700.3511 3716.9425 6.7717 4.5973 4.9533 5.2438 6.2407 7.0177 5.7117 5.0240 1.2126 5.1184 4.2067 5.1287 3.7573 2.6926 3.2150 1.2193 1.2257 2.4437 2.6152 1.2162 1.2017 5.8622 6.9669 7.5639 5.0069 6.6809 4.6482 3.4545 1.2421 1.9718 4.3077 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